# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr  7 08:25:27 2020
#   Inital geometry file: a 130 line input string
#   Ligand name: methyl N-[3-(4-oxo-3,4-dihydroquinazolin-2-yl)propanoyl]-L-phenylalaninate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COC(=O)[C@H](Cc1ccccc1)NC(=O)CCC2=Nc3ccccc3C(=O)N2
#
data_comp_list
loop_
_chem_comp.id
_chem_comp.three_letter_code
_chem_comp.name
_chem_comp.group
_chem_comp.number_atoms_all
_chem_comp.number_atoms_nh
_chem_comp.desc_level
_chem_comp.initial_date
_chem_comp.modified_date
_chem_comp.source
 1VC  1VC  'methyl N-[3-(4-oxo-3,4-dihydroquinazolin-2-yl)propanoyl]-L-phenylalaninate'  ligand  49  28  .  2021-08-03  2021-08-03  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_1VC
loop_
_chem_comp_atom.comp_id
_chem_comp_atom.atom_id
_chem_comp_atom.type_symbol
_chem_comp_atom.type_energy
_chem_comp_atom.charge
_chem_comp_atom.partial_charge
_chem_comp_atom.x
_chem_comp_atom.y
_chem_comp_atom.z
 1VC  CD1  C  CR16  0  -0.301  -4.6873   2.1664   0.7163
 1VC  CE1  C  CR16  0  -0.239  -4.4735   3.4906   1.0701
 1VC  CZ   C  CR16  0  -0.270  -3.7481   4.3286   0.2315
 1VC  CE2  C  CR16  0  -0.239  -3.2439   3.8329  -0.9625
 1VC  CD2  C  CR16  0  -0.324  -3.4601   2.5057  -1.3126
 1VC  CG   C  CR6   0   0.152  -4.1805   1.6567  -0.4778
 1VC  CB   C  CH2   0  -0.562  -4.3938   0.2109  -0.8342
 1VC  CA   C  CH1   0  -0.184  -3.4788  -0.7148  -0.0157
 1VC  C    C  C     0   0.597  -3.7819  -2.1749  -0.3302
 1VC  O    O  O     0  -0.436  -3.0832  -2.8894  -0.9992
 1VC  OAT  O  O2    0  -0.452  -4.9291  -2.5458   0.2122
 1VC  CAA  C  CH3   0  -0.424  -5.3762  -3.8813  -0.0311
 1VC  N    N  NH1   0  -0.640  -2.1014  -0.4162  -0.2791
 1VC  CAU  C  C     0   0.588  -1.1149  -0.8245   0.5420
 1VC  OAB  O  O     0  -0.491  -1.3402  -1.4386   1.5735
 1VC  CAN  C  CH2   0  -0.589   0.2756  -0.4145   0.1100
 1VC  CAO  C  CH2   0  -0.545   1.3480  -1.2674   0.7594
 1VC  CAX  C  CR6   0   0.512   2.7381  -0.8284   0.4217
 1VC  NAQ  N  N     0  -0.478   2.9675   0.2717  -0.1976
 1VC  CAZ  C  CR66  0   0.258   4.2776   0.6122  -0.4457
 1VC  CAL  C  CR16  0  -0.318   4.5438   1.8149  -1.1145
 1VC  CAH  C  CR16  0  -0.237   5.8438   2.1878  -1.3781
 1VC  CAI  C  CR16  0  -0.261   6.9142   1.3763  -0.9858
 1VC  CAM  C  CR16  0  -0.276   6.6697   0.1902  -0.3290
 1VC  CBA  C  CR66  0  -0.113   5.3552  -0.1972  -0.0545
 1VC  CAY  C  CR6   0   0.540   5.0770  -1.4467   0.6432
 1VC  OAD  O  O     0  -0.454   5.9130  -2.2416   1.0343
 1VC  NAS  N  NR16  0  -0.704   3.7324  -1.6689   0.8344
 1VC  H1   H  HCR6  0   0.251  -5.2610   1.5233   1.3741
 1VC  H2   H  HCR6  0   0.256  -4.8778   3.8703   1.9995
 1VC  H3   H  HCR6  0   0.256  -3.5817   5.3624   0.5053
 1VC  H4   H  HCR6  0   0.256  -2.6813   4.4782  -1.6247
 1VC  H5   H  HCR6  0   0.250  -3.0715   2.1334  -2.2535
 1VC  H6   H  HCH2  0   0.286  -5.4306  -0.0695  -0.6435
 1VC  H7   H  HCH2  0   0.274  -4.2132   0.0520  -1.9006
 1VC  H8   H  HCH1  0   0.294  -3.6826  -0.5522   1.0459
 1VC  H9   H  HCH3  0   0.254  -6.3222  -3.9795   0.4925
 1VC  H10  H  HCH3  0   0.242  -5.5295  -4.0606  -1.0948
 1VC  H11  H  HCH3  0   0.242  -4.6682  -4.6116   0.3595
 1VC  H12  H  HNH1  0   0.403  -1.8566  -0.0220  -1.1735
 1VC  H13  H  HCH2  0   0.271   0.3583  -0.4577  -0.9776
 1VC  H14  H  HCH2  0   0.289   0.4115   0.6359   0.3800
 1VC  H15  H  HCH2  0   0.289   1.2446  -1.2474   1.8480
 1VC  H16  H  HCH2  0   0.281   1.2325  -2.3152   0.4681
 1VC  H17  H  HCR6  0   0.264   3.7125   2.4394  -1.4151
 1VC  H18  H  HCR6  0   0.269   6.0397   3.1184  -1.8948
 1VC  H19  H  HCR6  0   0.266   7.9298   1.6817  -1.1974
 1VC  H20  H  HCR6  0   0.268   7.4898  -0.4457  -0.0225
 1VC  H21  H  HNR6  0   0.428   3.4750  -2.5225   1.3145

loop_
_chem_comp_bond.comp_id
_chem_comp_bond.atom_id_1
_chem_comp_bond.atom_id_2
_chem_comp_bond.type
_chem_comp_bond.value_dist
_chem_comp_bond.value_dist_esd
_chem_comp_bond.value_dist_neutron
 1VC  CAI  CAM  aromatic  1.378  0.020  1.378
 1VC  CAI  CAH  aromatic  1.399  0.020  1.399
 1VC  CAM  CBA  aromatic  1.398  0.020  1.398
 1VC  CAH  CAL  aromatic  1.378  0.020  1.378
 1VC  OAD  CAY  double    1.218  0.020  1.218
 1VC  CBA  CAY  single    1.458  0.020  1.458
 1VC  CBA  CAZ  aromatic  1.403  0.020  1.403
 1VC  CAY  NAS  single    1.376  0.020  1.376
 1VC  CAL  CAZ  aromatic  1.402  0.020  1.402
 1VC  CAZ  NAQ  single    1.376  0.020  1.376
 1VC  NAS  CAX  single    1.366  0.020  1.366
 1VC  CE2  CD2  aromatic  1.390  0.020  1.390
 1VC  CE2  CZ   aromatic  1.388  0.020  1.388
 1VC  NAQ  CAX  double    1.283  0.020  1.283
 1VC  CAN  CAU  single    1.513  0.020  1.513
 1VC  CAN  CAO  single    1.516  0.020  1.516
 1VC  CAX  CAO  single    1.496  0.020  1.496
 1VC  CD2  CG   aromatic  1.392  0.020  1.392
 1VC  OAB  CAU  double    1.221  0.020  1.221
 1VC  CZ   CE1  aromatic  1.390  0.020  1.390
 1VC  CAU  N    single    1.347  0.020  1.347
 1VC  CG   CB   single    1.504  0.020  1.504
 1VC  CG   CD1  aromatic  1.394  0.020  1.394
 1VC  N    CA   single    1.434  0.020  1.434
 1VC  CE1  CD1  aromatic  1.387  0.020  1.387
 1VC  CB   CA   single    1.538  0.020  1.538
 1VC  CA   C    single    1.524  0.020  1.524
 1VC  OAT  C    single    1.322  0.020  1.322
 1VC  OAT  CAA  single    1.429  0.020  1.429
 1VC  C    O    double    1.203  0.020  1.203
 1VC  CD1  H1   single    0.930  0.020  1.080
 1VC  CE1  H2   single    0.930  0.020  1.080
 1VC  CZ   H3   single    0.930  0.020  1.080
 1VC  CE2  H4   single    0.930  0.020  1.080
 1VC  CD2  H5   single    0.930  0.020  1.080
 1VC  CB   H6   single    0.970  0.020  1.090
 1VC  CB   H7   single    0.970  0.020  1.090
 1VC  CA   H8   single    0.970  0.020  1.090
 1VC  CAA  H9   single    0.970  0.020  1.090
 1VC  CAA  H10  single    0.970  0.020  1.090
 1VC  CAA  H11  single    0.970  0.020  1.090
 1VC  N    H12  single    0.860  0.020  1.020
 1VC  CAN  H13  single    0.970  0.020  1.090
 1VC  CAN  H14  single    0.970  0.020  1.090
 1VC  CAO  H15  single    0.970  0.020  1.090
 1VC  CAO  H16  single    0.970  0.020  1.090
 1VC  CAL  H17  single    0.930  0.020  1.080
 1VC  CAH  H18  single    0.930  0.020  1.080
 1VC  CAI  H19  single    0.930  0.020  1.080
 1VC  CAM  H20  single    0.930  0.020  1.080
 1VC  NAS  H21  single    0.860  0.020  1.020

loop_
_chem_comp_angle.comp_id
_chem_comp_angle.atom_id_1
_chem_comp_angle.atom_id_2
_chem_comp_angle.atom_id_3
_chem_comp_angle.value_angle
_chem_comp_angle.value_angle_esd
 1VC  H1   CD1  CG   119.69  3.000
 1VC  H1   CD1  CE1  119.54  3.000
 1VC  CG   CD1  CE1  120.77  3.000
 1VC  H2   CE1  CZ   120.10  3.000
 1VC  H2   CE1  CD1  119.76  3.000
 1VC  CZ   CE1  CD1  120.14  3.000
 1VC  H3   CZ   CE2  120.20  3.000
 1VC  H3   CZ   CE1  120.23  3.000
 1VC  CE2  CZ   CE1  119.57  3.000
 1VC  H4   CE2  CD2  119.75  3.000
 1VC  H4   CE2  CZ   120.15  3.000
 1VC  CD2  CE2  CZ   120.10  3.000
 1VC  H5   CD2  CG   119.78  3.000
 1VC  H5   CD2  CE2  119.41  3.000
 1VC  CG   CD2  CE2  120.81  3.000
 1VC  CB   CG   CD2  121.18  3.000
 1VC  CB   CG   CD1  120.19  3.000
 1VC  CD2  CG   CD1  118.62  3.000
 1VC  H7   CB   H6   106.87  3.000
 1VC  H7   CB   CA   109.48  3.000
 1VC  H6   CB   CA   108.52  3.000
 1VC  H7   CB   CG   110.33  3.000
 1VC  H6   CB   CG   109.91  3.000
 1VC  CA   CB   CG   111.60  3.000
 1VC  H8   CA   N    109.06  3.000
 1VC  H8   CA   C    107.81  3.000
 1VC  N    CA   C    110.65  3.000
 1VC  H8   CA   CB   108.45  3.000
 1VC  C    CA   CB   110.40  3.000
 1VC  N    CA   CB   110.39  3.000
 1VC  OAT  C    O    124.45  3.000
 1VC  O    C    CA   124.65  3.000
 1VC  OAT  C    CA   110.90  3.000
 1VC  CAA  OAT  C    117.63  3.000
 1VC  H11  CAA  H10  109.34  3.000
 1VC  H11  CAA  H9   109.43  3.000
 1VC  H10  CAA  H9   109.47  3.000
 1VC  H11  CAA  OAT  111.22  3.000
 1VC  H10  CAA  OAT  111.34  3.000
 1VC  H9   CAA  OAT  105.96  3.000
 1VC  H12  N    CAU  118.80  3.000
 1VC  H12  N    CA   118.55  3.000
 1VC  CAU  N    CA   121.91  3.000
 1VC  CAN  CAU  OAB  123.16  3.000
 1VC  OAB  CAU  N    122.14  3.000
 1VC  CAN  CAU  N    114.65  3.000
 1VC  H14  CAN  H13  105.94  3.000
 1VC  H14  CAN  CAO  110.29  3.000
 1VC  H13  CAN  CAO  110.54  3.000
 1VC  H14  CAN  CAU  107.71  3.000
 1VC  H13  CAN  CAU  110.09  3.000
 1VC  CAO  CAN  CAU  112.05  3.000
 1VC  H16  CAO  H15  105.82  3.000
 1VC  H16  CAO  CAX  108.61  3.000
 1VC  H15  CAO  CAX  107.88  3.000
 1VC  H16  CAO  CAN  110.50  3.000
 1VC  H15  CAO  CAN  110.43  3.000
 1VC  CAX  CAO  CAN  113.29  3.000
 1VC  NAS  CAX  NAQ  122.91  3.000
 1VC  NAQ  CAX  CAO  121.77  3.000
 1VC  NAS  CAX  CAO  115.31  3.000
 1VC  CAZ  NAQ  CAX  117.99  3.000
 1VC  CBA  CAZ  CAL  118.82  3.000
 1VC  CAL  CAZ  NAQ  118.63  3.000
 1VC  CBA  CAZ  NAQ  122.55  3.000
 1VC  H17  CAL  CAH  121.02  3.000
 1VC  H17  CAL  CAZ  118.80  3.000
 1VC  CAH  CAL  CAZ  120.18  3.000
 1VC  H18  CAH  CAI  119.61  3.000
 1VC  H18  CAH  CAL  119.66  3.000
 1VC  CAI  CAH  CAL  120.74  3.000
 1VC  H19  CAI  CAM  120.20  3.000
 1VC  H19  CAI  CAH  119.98  3.000
 1VC  CAM  CAI  CAH  119.81  3.000
 1VC  H20  CAM  CBA  119.63  3.000
 1VC  H20  CAM  CAI  120.43  3.000
 1VC  CBA  CAM  CAI  119.95  3.000
 1VC  CAY  CBA  CAM  120.73  3.000
 1VC  CAY  CBA  CAZ  118.77  3.000
 1VC  CAM  CBA  CAZ  120.50  3.000
 1VC  NAS  CAY  OAD  121.37  3.000
 1VC  NAS  CAY  CBA  113.04  3.000
 1VC  OAD  CAY  CBA  125.59  3.000
 1VC  H21  NAS  CAY  116.76  3.000
 1VC  H21  NAS  CAX  118.49  3.000
 1VC  CAY  NAS  CAX  124.75  3.000

loop_
_chem_comp_tor.comp_id
_chem_comp_tor.id
_chem_comp_tor.atom_id_1
_chem_comp_tor.atom_id_2
_chem_comp_tor.atom_id_3
_chem_comp_tor.atom_id_4
_chem_comp_tor.value_angle
_chem_comp_tor.value_angle_esd
_chem_comp_tor.period
 1VC  CONST_01  CE2  CD2  CG   CD1     0.00   0.0  0
 1VC  CONST_02  CE2  CZ   CE1  CD1     0.00   0.0  0
 1VC  CONST_03  CD2  CE2  CZ   CE1     0.00   0.0  0
 1VC  CONST_04  CD2  CG   CD1  CE1     0.00   0.0  0
 1VC  CONST_05  CG   CD2  CE2  CZ      0.00   0.0  0
 1VC  CONST_06  CG   CD1  CE1  CZ      0.00   0.0  0
 1VC  CONST_07  CAI  CAM  CBA  CAZ     0.00   0.0  0
 1VC  CONST_08  CAI  CAH  CAL  CAZ     0.00   0.0  0
 1VC  CONST_09  CAM  CAI  CAH  CAL     0.00   0.0  0
 1VC  CONST_10  CAM  CBA  CAZ  CAL     0.00   0.0  0
 1VC  CONST_11  CBA  CAM  CAI  CAH     0.00   0.0  0
 1VC  CONST_12  CBA  CAZ  CAL  CAH     0.00   0.0  0
 1VC  CONST_13  CBA  CAY  NAS  CAX     0.00   0.0  0
 1VC  CONST_14  CAY  NAS  CAX  NAQ     0.00   0.0  0
 1VC  CONST_15  NAS  CAX  NAQ  CAZ     0.00   0.0  0
 1VC  CONST_16  CB   CG   CD1  CE1   180.00   0.0  0
 1VC  CONST_17  CB   CG   CD2  CE2   180.00   0.0  0
 1VC  CONST_18  CAY  NAS  CAX  CAO   180.00   0.0  0
 1VC  CONST_19  CAZ  NAQ  CAX  CAO   180.00   0.0  0
 1VC  CONST_20  OAD  CAY  NAS  CAX   180.00   0.0  0
 1VC  CONST_21  H5   CD2  CG   CD1   180.00   0.0  0
 1VC  CONST_22  H3   CZ   CE1  CD1   180.00   0.0  0
 1VC  CONST_23  H4   CE2  CZ   CE1   180.00   0.0  0
 1VC  CONST_24  H1   CD1  CE1  CZ    180.00   0.0  0
 1VC  CONST_25  H2   CE1  CZ   CE2   180.00   0.0  0
 1VC  CONST_26  H17  CAL  CAZ  NAQ     0.00   0.0  0
 1VC  CONST_27  H20  CAM  CBA  CAZ   180.00   0.0  0
 1VC  CONST_28  H18  CAH  CAL  CAZ   180.00   0.0  0
 1VC  CONST_29  H19  CAI  CAH  CAL   180.00   0.0  0
 1VC  CONST_30  H21  NAS  CAX  NAQ   180.00   0.0  0
 1VC  CONST_31  CAN  CAU  N    CA    180.00   0.0  0
 1VC  CONST_32  OAB  CAU  N    CA      0.00   0.0  0
 1VC  CONST_33  H12  N    CAU  OAB   180.00   0.0  0
 1VC  Var_01    CA   CB   CG   CD1   -75.25  30.0  2
 1VC  Var_02    NAS  CAX  CAO  CAN  -171.58  30.0  2
 1VC  Var_03    CAX  CAO  CAN  CAU  -176.21  30.0  3
 1VC  Var_04    CAO  CAN  CAU  N    -160.29  30.0  1
 1VC  Var_05    H9   CAA  OAT  C    -179.86  30.0  3

loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
 1VC  chir_01  CA  N  CB  C  negativ

loop_
_chem_comp_plane_atom.comp_id
_chem_comp_plane_atom.plane_id
_chem_comp_plane_atom.atom_id
_chem_comp_plane_atom.dist_esd
 1VC  plan-1  CD1  0.020
 1VC  plan-1  CE1  0.020
 1VC  plan-1  CZ   0.020
 1VC  plan-1  CE2  0.020
 1VC  plan-1  CD2  0.020
 1VC  plan-1  CG   0.020
 1VC  plan-1  CB   0.020
 1VC  plan-1  H1   0.020
 1VC  plan-1  H2   0.020
 1VC  plan-1  H3   0.020
 1VC  plan-1  H4   0.020
 1VC  plan-1  H5   0.020
 1VC  plan-2  CAO  0.020
 1VC  plan-2  CAX  0.020
 1VC  plan-2  NAQ  0.020
 1VC  plan-2  CAZ  0.020
 1VC  plan-2  CAL  0.020
 1VC  plan-2  CAH  0.020
 1VC  plan-2  CAI  0.020
 1VC  plan-2  CAM  0.020
 1VC  plan-2  CBA  0.020
 1VC  plan-2  CAY  0.020
 1VC  plan-2  OAD  0.020
 1VC  plan-2  NAS  0.020
 1VC  plan-2  H17  0.020
 1VC  plan-2  H18  0.020
 1VC  plan-2  H19  0.020
 1VC  plan-2  H20  0.020
 1VC  plan-2  H21  0.020
 1VC  plan-3  CA   0.020
 1VC  plan-3  N    0.020
 1VC  plan-3  CAU  0.020
 1VC  plan-3  OAB  0.020
 1VC  plan-3  CAN  0.020
 1VC  plan-3  H12  0.020
 1VC  plan-4  CA   0.020
 1VC  plan-4  C    0.020
 1VC  plan-4  O    0.020
 1VC  plan-4  OAT  0.020

